acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol

C24H47NO7 — CID 45137158

IUPACacetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol
SMILESCC(=O)O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C22H43NO5.C2H4O2/c1-15(2)17-9-8-16(3)12-20(17)28-11-7-5-4-6-10-23-13-19(25)22(27)21(26)18(23)14-24;1-2(3)4/h15-22,24-27H,4-14H2,1-3H3;1H3,(H,3,4)/t16-,17+,18-,19+,20-,21-,22-;/m1./s1
InChIKeyLKFSBNZPRNJPJQ-RHQSXTMUSA-N
MW461.64 g/mol
LogP1.87
Rot. Bonds10

About acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol

acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol (PubChem CID 45137158) has the molecular formula C24H47NO7 and a molecular weight of 461.64 g/mol. Its IUPAC name is acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Nameacetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol
PubChem CID45137158
Molecular FormulaC24H47NO7
Molecular Weight461.64 g/mol
Exact Mass461.34
IUPAC Nameacetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol
SMILESCC(=O)O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C22H43NO5.C2H4O2/c1-15(2)17-9-8-16(3)12-20(17)28-11-7-5-4-6-10-23-13-19(25)22(27)21(26)18(23)14-24;1-2(3)4/h15-22,24-27H,4-14H2,1-3H3;1H3,(H,3,4)/t16-,17+,18-,19+,20-,21-,22-;/m1./s1
InChIKeyLKFSBNZPRNJPJQ-RHQSXTMUSA-N
XLogP1.87
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-1-ol
CID 16734861
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(2R,3R,4R,5S)-1-[6-(2-bicyclo[2.2.1]heptanyloxy)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 53326038
(2R,3R,4S,5R)-2-(hydroxymethyl)-1-(9-methoxynonyl)piperidine-3,4,5-triol
CID 132608579
5-(5-methyl-2-propan-2-ylcyclohexyl)oxypentan-1-amine
CID 54966296
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
6-[3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
CID 4517716
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1-sulfonic acid
CID 87267060
4-methyl-1-propan-2-yl-2-propoxycyclohexane
CID 54499043
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
The IUPAC name of acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol (CID 45137158) is acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol.
What is the SMILES notation for acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
The canonical SMILES for acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol is CC(=O)O.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
The InChIKey is LKFSBNZPRNJPJQ-RHQSXTMUSA-N. The full InChI is InChI=1S/C22H43NO5.C2H4O2/c1-15(2)17-9-8-16(3)12-20(17)28-11-7-5-4-6-10-23-13-19(25)22(27)21(26)18(23)14-24;1-2(3)4/h15-22,24-27H,4-14H2,1-3H3;1H3,(H,3,4)/t16-,17+,18-,19+,20-,21-,22-;/m1./s1.
What are the key properties of acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol?
acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol has a molecular weight of 461.64 g/mol, XLogP of 1.87, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyhexyl]piperidine-3,4,5-triol is sourced from PubChem (CID 45137158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).